Department of Chemistry, University of Aberdeen

Mark M. Law

Publications list, July 2020

Research Papers

1. J. L. Duncan and M. M. Law, "A Study of Vibrational Anharmonicity, Fermi Resonance Interactions, and Local Mode Behaviour in CH3Cl", Journal of Molecular Spectroscopy 140, 13-30 (1990).

2. M. M. Law and J. L. Duncan, "C-H and C-D interbond coupling and Fermi resonance interactions in CHD2Cl", Molecular Physics 74, 861-870 (1991).

3. M. M. Law, J. L. Duncan and I. M. Mills, "The general harmonic force field of methyl fluoride" Journal of Molecular Structure (Theochem) 260, 323-331 (1992).

4. M. M. Law and J. L. Duncan, "Second-order perturbation theory corrections to effective Fermi resonance coupling constants", Chemical Physics Letters 212, 172-176 (1993).

5. M. M. Law and J. L. Duncan, "Local Mode and Normal Mode Stretching Vibrations in XH4 and XH3 systems: Beyond the x,K Relations", Molecular Physics, 83, 757-770 (1994).

6. A. Carrington, C. A. Leach, A. J. Marr, A. M. Shaw, M. R. Viant, J. M. Hutson and M. M. Law, "Microwave spectroscopy and interaction potential of the long-range He-Ar+ ion", Journal of Chemical Physics, 102, 2379-2403 (1995).

7. A. Carrington and C. H. Pyne and A. M. Shaw and S. M. Taylor and J. M. Hutson and M. M. Law, "Microwave spectroscopy and interaction potential of the long-range He-Kr+ ion: an example of Hund's case (e)", Journal of Chemical Physics, 105, 8602-8614 (1996).

8. J. M. Hutson, A. Ernesti, M. M. Law, C. F. Roche and R. J. Wheatley, "The intermolecular potential energy surface for CO2-Ar: Fitting to high-resolution spectroscopy of Van der Waals complexes and second virial coefficients", Journal of Chemical Physics, 105, 9130-9140 (1996).

9. J. L. Duncan and M. M. Law, "Vibrational anharmonicity in dideuteromethane: a study of its infrared spectrum up to 17000 cm-1", Spectrochimica Acta A, 53, 1445-1457 (1997).

10. M. M. Law and J. M. Hutson, "I-NoLLS: a program for interactive non-linear least-squares fitting of the parameters of physical models", Computer Physics Communications, 102, 252-268 (1997).

11. M. M. Law and J. L. Duncan, "Anharmonic Stretching Vibrations Expressed As Local Modes", Molecular Physics, 93, 809-819 (1998).

12. M. M. Law and J. L. Duncan, "Anharmonically-coupled Local Mode to Normal Mode Hamiltonian Transformations: beyond the x,K-relations", Molecular Physics, 93, 821-830 (1998).

13. M. M. Law and J. M. Hutson, "Interactive control of difficult least-squares fits", in A. Ernesti, J. M. Hutson and N. J. Wright (editors), "Fashioning a Model: Optimization Methods in Chemical Physics", CCP6, Daresbury (1998). ISBN 0-9522736-4-0.

14. J. M. Hutson, M. M. Law and M. Meuwly, "Long-range Interactions Involving Atomic and Molecular Ions", in R. Prosmiti, J. Tennyson and D. C. Clary (editors), "Molecular Quantum States at Dissociation", CCP6, Daresbury (1998). ISBN 0-9522736-5-9.

15. M. M. Law, "Joint local- and normal-mode studies of the overtone spectra of the methyl halides: CH3F, CH3Cl, CH3Br, CD3Br and CH3I", Journal of Chemical Physics 111, 10021-10033 (1999).

16. G. M. Black and M. M. Law, "The general harmonic force field of methyl chloride", Journal of Molecular Spectroscopy, 205, 280-285 (2001).

17. I. A. Atkinson and M. M. Law, "The Fourier Transform Infrared Spectra of CH2DF: The nu5 and nu6 bands", Journal of Molecular Spectroscopy, 206, 135-138 (2001).

18. I. A. Atkinson and M. M. Law, "The anharmonic potential energy surface of methyl fluoride", Spectrochimica Acta A, 58, 873-885 (2002).

19. I. N. Kozin, M. M. Law, J. M. Hutson and J. Tennyson, "Calculating energy levels of isomerizing tetraatomic molecules: I. The rovibrational bound states of Ar2HF" Journal of Chemical Physics, 118, 4896-4904 (2003).

20. Igor N. Kozin, Mark M. Law, Jonathan Tennyson and Jeremy M. Hutson, "New vibration-rotation code for tetraatomic molecules exhibiting wide-amplitude motion: WAVR4", Computer Physics Communications, 163, 117-131 (2004).

21. Igor N. Kozin, Jonathan Tennyson and Mark M. Law, "Effective computation of matrix elements between polynomial basis functions", Computer Physics Communications, 165, 10-14 (2005).

22. I. N. Kozin, M. M. Law, J. Tennyson and J. M. Hutson, "Calculating energy levels of isomerizing tetraatomic molecules: II. The vibrational states of acetylene and vinylidene", Journal of Chemical Physics, 122, 064309 (2005).

23. S. A. Manson and M. M. Law, "General internal coordinate gradient vectors and the vibrational kinetic energy operator of centrally connected penta-atomic systems", Physical Chemistry Chemical Physics, 8, 2848 (2006).

24. S. A. Manson, M. M. Law, I. A. Atkinson and G. A. Thomson, "The molecular potential energy surface and vibrational energy levels of methyl fluoride", Physical Chemistry Chemical Physics, 8, 2855 (2006).

25. D. C. McKean, N. C. Craig and M. M. Law, "Scaled quantum-chemical force-fields for 1,1-difluorocyclopropane and the influence of vibrational anharmonicity", Journal of Physical Chemisty A, 112, 6760 (2008).

26. D. C. McKean, N. C. Craig and M. M. Law, "Vibrational Anharmonicity and Harmonic Force Fields for Dichloromethane from Quantum Chemical Calculations", Journal of Physical Chemisty A, 112, 10006 (2008).

27. D. C. McKean, B. Van der Veken, W. Herrebout, M. M. Law, M. Brenner, D. Nemchick, N. C. Craig, "Infrared Spectra of 12CF2=12CH2 and 12CF2=13CH2, Quantum-Chemical Calculations of Anharmonicity, and Analyses of Resonances", Journal of Physical Chemisty A, 114, 5728 (2010).

28. D. C. McKean, M. M. Law, P. Groner, A. R. Conrad, M. J. Tubergen, D. Feller, M. C. Moore, and N. C. Craig, "Infrared Spectra of CF2=CHD and CF2=CD2; Scaled Quantum-Chemical Force Fields and an Equilibrium Structure for 1,1-Difluoroethylene", Journal of Physical Chemisty A, 114, 9309 (2010).

29. M. M. Law, J. T. Fraser-Smith and C. U. Perotto, "The potential energy surface of isomerising disilyne", Physical Chemistry Chemical Physics, 14, 6922 (2012).

30. L. M. Serafin, M. M. Law, and T. Van Mourik, "Computational studies of bridging structures and isomerism in substituted disilynes", Journal of Chemical Theory and Computation, 9, 2697 (2013).

31. M. M. Law and C. U. Perotto "The vibrational bound states of isomerising disilyne", Journal of Chemical Physics 139, 064308 (2013).

32. B. P. Mant and M. M. Law "Gaussian basis functions for highly oscillatory scattering wavefunctions", Journal of Physics B, 51, 075203 (2018). 33. B. P. Mant, M. M. Law and K. Strasburger "Hydrogen molecule-antihydrogen atom potential energy surface and scattering calculations", Journal of Physics B, 52, 185201 (2019).

Book review

M. M. Law, "Infrared Vibration-Rotation Spectroscopy - From Free Radicals to the Infrared Sky. By G. Duxbury, Wiley, Chichester, 2000", Talanta, 53, 1097 (2001).

Books edited

1. M. M. Law, J. M. Hutson and A. Ernesti (editors), "Fitting Molecular Potential Energy Surfaces", Collaborative Computational Project on Heavy Particle Dynamics (CCP6), Daresbury Laboratory (1993). ISBN 0-9522736-0-8.

2. G. G. Balint-Kurti and M. M. Law (editors), "Photodissociation Dynamics", CCP6, Daresbury (1994). ISBN 0-9522736-1-6.

3. M. S. Child and M. M. Law (editors), `Intramolecular dynamics in the frequency and time domains', CCP6, Daresbury (1995). ISBN 0-9522736-2-4.

4. M. M. Law, I. A. Atkinson and J. M. Hutson (editors), `Rovibrational Bound States in Polyatomic Molecules', CCP6, Daresbury (1999). ISBN 0-9522736-6-7.

5. I. N. Kozin, M. M. Law and J. N. L. Connor (editors), `Wide-Amplitude Rovibrational Bound States in Polyatomic Molecules', CCP6, Daresbury (2002). ISBN 0-9522736-8-3.

6. M. M. Law and A. Ernesti (editors), `Molecular Potential Energy Surfaces in Many Dimensions', CCP6, Daresbury (2009). ISBN 978-0-9545289-7-3.

Newsletter edited

1. M. M. Law (editor), `Newsletter on heavy particle dynamics', CCP6, Daresbury (1995). ISSN 0962-6026.

2. M. M. Law (editor), `Newsletter on heavy particle dynamics', CCP6, Daresbury (1996). ISSN 0962-6026.